6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one

C13H19NO2 — CID 90865846

IUPAC6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one
SMILESC=C1C=CC(C)(C)C(=O)C1/C(=N\O)C(C)C
InChIInChI=1S/C13H19NO2/c1-8(2)11(14-16)10-9(3)6-7-13(4,5)12(10)15/h6-8,10,16H,3H2,1-2,4-5H3/b14-11-
InChIKeyIGYCKCRMBLGWDZ-KAMYIIQDSA-N
MW221.30 g/mol
LogP2.81
Rot. Bonds2

About 6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one

6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one (PubChem CID 90865846) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one.

Molecular Properties

Compound Name6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one
PubChem CID90865846
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one
SMILESC=C1C=CC(C)(C)C(=O)C1/C(=N\O)C(C)C
InChIInChI=1S/C13H19NO2/c1-8(2)11(14-16)10-9(3)6-7-13(4,5)12(10)15/h6-8,10,16H,3H2,1-2,4-5H3/b14-11-
InChIKeyIGYCKCRMBLGWDZ-KAMYIIQDSA-N
XLogP2.81
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one?
The IUPAC name of 6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one (CID 90865846) is 6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one.
What is the SMILES notation for 6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one?
The canonical SMILES for 6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one is C=C1C=CC(C)(C)C(=O)C1/C(=N\O)C(C)C.
What is the InChIKey of 6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one?
The InChIKey is IGYCKCRMBLGWDZ-KAMYIIQDSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(2)11(14-16)10-9(3)6-7-13(4,5)12(10)15/h6-8,10,16H,3H2,1-2,4-5H3/b14-11-.
What are the key properties of 6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one?
6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one has a molecular weight of 221.30 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2-dimethyl-5-methylidenecyclohex-3-en-1-one is sourced from PubChem (CID 90865846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).